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AURORAFEINCHEMIE-ZINC05347080

 MMsINC code: MMs00474387
Type: Neutral
Formula: C21H32N4O4
SMILES:   O(C(=O)C(NC(=O)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1)CC(C)C)C
InChI:   InChI=1/C21H32N4O4/c1-5-19(26)25-12-10-24(11-13-25)17-8-6-16(7-9-17)22-21(28)23-18(14-15(2)3)20(27)29-4/h6-9,15,18H,5,10-14H2,1-4H3,(H2,22,23,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.511 g/mol  logS: -3.74774  SlogP: 2.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470151  Sterimol/B1: 3.06068  Sterimol/B2: 3.91186  Sterimol/B3: 4.00959
  Sterimol/B4: 6.29252  Sterimol/L: 22.0701 
 
 Surface and Volume Properties
  Accessible surface: 724.915  Positive charged surface: 548.274  Negative charged surface: 176.641  Volume: 399.125
  Hydrophobic surface: 545.307  Hydrophilic surface: 179.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.